carbonic acid;hexa-1,5-diene

C7H12O3 — CID 19983441

IUPACcarbonic acid;hexa-1,5-diene
SMILESC=CCCC=C.O=C(O)O
InChIInChI=1S/C6H10.CH2O3/c1-3-5-6-4-2;2-1(3)4/h3-4H,1-2,5-6H2;(H2,2,3,4)
InChIKeyJYPHQAWXVJSMIA-UHFFFAOYSA-N
MW144.17 g/mol
LogP2.36
Rot. Bonds3

About carbonic acid;hexa-1,5-diene

carbonic acid;hexa-1,5-diene (PubChem CID 19983441) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is carbonic acid;hexa-1,5-diene.

Molecular Properties

Compound Namecarbonic acid;hexa-1,5-diene
PubChem CID19983441
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namecarbonic acid;hexa-1,5-diene
SMILESC=CCCC=C.O=C(O)O
InChIInChI=1S/C6H10.CH2O3/c1-3-5-6-4-2;2-1(3)4/h3-4H,1-2,5-6H2;(H2,2,3,4)
InChIKeyJYPHQAWXVJSMIA-UHFFFAOYSA-N
XLogP2.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;hexa-1,5-diene?
The IUPAC name of carbonic acid;hexa-1,5-diene (CID 19983441) is carbonic acid;hexa-1,5-diene.
What is the SMILES notation for carbonic acid;hexa-1,5-diene?
The canonical SMILES for carbonic acid;hexa-1,5-diene is C=CCCC=C.O=C(O)O.
What is the InChIKey of carbonic acid;hexa-1,5-diene?
The InChIKey is JYPHQAWXVJSMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.CH2O3/c1-3-5-6-4-2;2-1(3)4/h3-4H,1-2,5-6H2;(H2,2,3,4).
What are the key properties of carbonic acid;hexa-1,5-diene?
carbonic acid;hexa-1,5-diene has a molecular weight of 144.17 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;hexa-1,5-diene is sourced from PubChem (CID 19983441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).